tert-butyl 4-(2-oxoethoxymethyl)piperidine-1-carboxylate;4-(difluoromethyl)-5-[4-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrimidin-2-amine

C30H46F2N10O5 — CID 165401953

About tert-butyl 4-(2-oxoethoxymethyl)piperidine-1-carboxylate;4-(difluoromethyl)-5-[4-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrimidin-2-amine

tert-butyl 4-(2-oxoethoxymethyl)piperidine-1-carboxylate;4-(difluoromethyl)-5-[4-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrimidin-2-amine (PubChem CID 165401953) has the molecular formula C30H46F2N10O5 and a molecular weight of 664.76 g/mol. Its IUPAC name is tert-butyl 4-(2-oxoethoxymethyl)piperidine-1-carboxylate;4-(difluoromethyl)-5-[4-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: tert-butyl 4-(2-oxoethoxymethyl)piperidine-1-carboxylate;4-(difluoromethyl)-5-[4-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrimidin-2-amine
• PubChem CID: 165401953
• Molecular Formula: C30H46F2N10O5
• Molecular Weight: 664.76 g/mol
• Exact Mass: 664.36
• IUPAC Name: tert-butyl 4-(2-oxoethoxymethyl)piperidine-1-carboxylate;4-(difluoromethyl)-5-[4-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrimidin-2-amine
• SMILES: CC(C)(C)OC(=O)N1CCC(COCC=O)CC1.CN1CCN(c2nc(-c3cnc(N)nc3C(F)F)nc(N3CCOCC3)n2)CC1
• InChI: InChI=1S/C17H23F2N9O.C13H23NO4/c1-26-2-4-27(5-3-26)16-23-14(11-10-21-15(20)22-12(11)13(18)19)24-17(25-16)28-6-8-29-9-7-28;1-13(2,3)18-12(16)14-6-4-11(5-7-14)10-17-9-8-15/h10,13H,2-9H2,1H3,(H2,20,21,22);8,11H,4-7,9-10H2,1-3H3
• InChIKey: GRIIVBRQOJZQAA-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 165.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.76
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-oxoethoxymethyl)piperidine-1-carboxylate;4-(difluoromethyl)-5-[4-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrimidin-2-amine?

The IUPAC name of tert-butyl 4-(2-oxoethoxymethyl)piperidine-1-carboxylate;4-(difluoromethyl)-5-[4-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrimidin-2-amine (CID 165401953) is tert-butyl 4-(2-oxoethoxymethyl)piperidine-1-carboxylate;4-(difluoromethyl)-5-[4-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrimidin-2-amine.

What is the SMILES notation for tert-butyl 4-(2-oxoethoxymethyl)piperidine-1-carboxylate;4-(difluoromethyl)-5-[4-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrimidin-2-amine?

The canonical SMILES for tert-butyl 4-(2-oxoethoxymethyl)piperidine-1-carboxylate;4-(difluoromethyl)-5-[4-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrimidin-2-amine is CC(C)(C)OC(=O)N1CCC(COCC=O)CC1.CN1CCN(c2nc(-c3cnc(N)nc3C(F)F)nc(N3CCOCC3)n2)CC1.

What is the InChIKey of tert-butyl 4-(2-oxoethoxymethyl)piperidine-1-carboxylate;4-(difluoromethyl)-5-[4-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrimidin-2-amine?

The InChIKey is GRIIVBRQOJZQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N9O.C13H23NO4/c1-26-2-4-27(5-3-26)16-23-14(11-10-21-15(20)22-12(11)13(18)19)24-17(25-16)28-6-8-29-9-7-28;1-13(2,3)18-12(16)14-6-4-11(5-7-14)10-17-9-8-15/h10,13H,2-9H2,1H3,(H2,20,21,22);8,11H,4-7,9-10H2,1-3H3.

What are the key properties of tert-butyl 4-(2-oxoethoxymethyl)piperidine-1-carboxylate;4-(difluoromethyl)-5-[4-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrimidin-2-amine?

tert-butyl 4-(2-oxoethoxymethyl)piperidine-1-carboxylate;4-(difluoromethyl)-5-[4-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrimidin-2-amine has a molecular weight of 664.76 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(2-oxoethoxymethyl)piperidine-1-carboxylate;4-(difluoromethyl)-5-[4-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 165401953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).